GENERAL INFO

Title: 000298633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1229.19523667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -0.0066 -2.7492 2.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4004 -160.4660 -172.3031 -12.2276 -16.8077 4.5875

JOB |

Energies

Energy Value Units
SCF Done: -1229.19518396 Eh
Zero-point correction 0.506830 Eh
Thermal correction to Energy 0.535809 Eh
Thermal correction to Enthalpy 0.536753 Eh
Thermal correction to Gibbs Free Energy 0.442421 Eh
Sum of electronic and zero-point Energies -1228.688354 Eh
Sum of electronic and thermal Energies -1228.659375 Eh
Sum of electronic and thermal Enthalpies -1228.658431 Eh
Sum of electronic and thermal Free Energies -1228.752763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7151 -1.0753 2.5354 2.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9561 -146.6168 -176.8691 8.8667 -10.8528 -4.5465

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